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<title>Validation of predictions</title>
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<meta name="author" content="Szegezdi Jozsef">
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<H1><A class="anchor" NAME="Top">Test results of prediction tools</A></H1>

<OL>
   <LI><A HREF="#pKaVal">Test of p<i>K</i><sub>a</sub> prediction</A></LI>
   <UL>
	  <LI><A HREF="#pKaCorr">p<i>K</i><sub>a</sub> predicted vs. p<i>K</i><sub>a</sub> experimental </A></LI>
	  <LI><A HREF="#pKaErrorDist">Distribution of p<i>K</i><sub>a</sub> estimation error</A></LI>
   </UL>
   <LI><A HREF="#logPVal">Test of log<i>P</i> prediction</A></LI>
   <UL>
	  <LI><A HREF="#logPCorr">log<i>P</i> predicted vs. log<i>P</i> experimental</A></LI>
	  <LI><A HREF="#logPErrorDist">Distribution of log<i>P</i> estimation error</A></LI>
   </UL>
    <LI><A HREF="#MolPolVal">Test of average molecular polarizability prediction</A></LI>
   <UL>
	  <LI><A HREF="#MolPolCorr">Experimental vs. predicted molecular polarizability</A></LI>
	  <LI><A HREF="#MolPolData">Experimental and predicted data</A></LI>
   </UL>
   <LI><A HREF="#3DMolPolVal">Test of 3D molecular polarizability prediction</A></LI>
   <UL>
      <LI><A HREF="#3DMolPolCorr"> Predicted vs. experimental molecular polarizability</A></LI>
	  <LI><A HREF="#3DMolPolData">Experimental and predicted data</A></LI>
   </UL>

   <LI><A HREF="#References">References</A></LI>
   <LI><A HREF="#Notes">Notes</A></LI>

</OL>

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<H2><A class="anchor" NAME="pKaVal">1. Test of p<i>K</i><sub>a</sub> prediction</A></H2>


<H3><a class="anchor" name="pKaCorr">p<i>K</i><sub>a</sub> predicted vs. p<i>K</i><sub>a</sub> experimental<sup><A HREF="#Ref1">1</A></sup></A></H3>
<img src="Validations_files/pKaCorr.png">

<BR>

<H3><a class="anchor" name="pKaErrorDist">Distribution of p<i>K</i><sub>a</sub> estimation error</A></H3>
<img src="Validations_files/pKaErrorDist.png">
<BR>

<a class="anchor" name="logPVal"><H2>2. Test of log<i>P</i> prediction</H2></A>



<H3><a class="anchor" name="logPCorr">log<i>P</i> predicted vs. log<i>P</i> experimental<sup><A HREF="#Ref2">2</A></sup></A></H3>
<img src="Validations_files/logPCorr.png">
<BR>


<a class="anchor" name="logPErrorDist"><H3>Distribution of log<i>P</i> estimation error</H3></A>
<img src="Validations_files/logPErrorDist.png">
<BR>


<H2><a class="anchor" name="MolPolVal">3. Test of average molecular polarizability prediction</A></H2>



<H3><a class="anchor" name="MolPolCorr">Experimental<sup><A HREF="#Ref3">3</A></sup> vs. predicted molecular polarizability</A></H3>
<img src="Validations_files/MolPolCorr.png">
<BR>



<H3><a class="anchor" name="MolPolData">Experimental<sup><A HREF="#Ref3">3</A></sup> and predicted data</A></H3>
<img src="Validations_files/MolPolData.png">
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<H2><a class="anchor" name="3DMolPolVal">4. Test of 3D<sup><A HREF="#Note1">1</A></sup> molecular polarizability prediction</A></H2>
<BR>


<H3><a class="anchor" name="3DMolPolCorr">Predicted vs. experimental<sup><A HREF="#Ref4">4</A></sup>molecular polarizability</A></H3>
<img src="Validations_files/3DMolPolCorr.png">
<BR>


<H3><a class="anchor" name="3DMolPolData">Experimental<sup><A HREF="#Ref4">4</A></sup> and predicted data</A></H3>
<img src="Validations_files/3DMolPolData.png">
<BR>



<H2><a class="anchor" name="References">5. References</A></H2>
<OL>
   <LI><a class="text" name="Ref1"><i><b>PHYSPROP<sup>&copy;</sup> DATABASE</b></i></A></LI>
   <LI><a class="text" name="Ref2">Klopman, G.;</A> Li, Ju-Yun.; Wang, S.; Dimayuga, M.: <i>J.Chem.Inf.Comput.Sci.</i>, <b>1994</b>, <i>34</i>, 752; <a href="http://dx.doi.org/10.1021/ci00020a009">doi</a></LI>
   <LI><a class="text" name="Ref3">Miller</A>, K. J.; Savchik, J. A.: <i>J.Am.Chem.Soc.</i>, <b>1979</b>, <i>101</i>, 7206-7213; <a href="http://dx.doi.org/10.1021/ja00518a014">doi</a></LI>
   <LI><a class="text" name="Ref4">Piet Th. van Duijnen.;</A> Swart, M.: <i>J.Phys.Chem. A</i>, <b>1998</b>, <i>102</i>, 2399-2407; <a href="http://dx.doi.org/10.1021/jp980221f">doi</a></LI>
</OL>


<H2><a class="anchor" name="Notes">6. Notes</A></H2>
<OL>
   <LI><a class="text" name="Note1">3D geometries of molecules were generated with Marvin.</A></LI>
</OL>

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